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Dear Ashkan,<br>
<br>
Have you checked that you use the right k-point list in the band
structure calculation?<br>
The K point seems to be wrong... The input file for the scf
calculation seems to be<br>
correct even if you could probably use a smaller cutoff, which you
however need to check.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
P.S.: Please add your affiliation.<br>
<br>
<div class="moz-cite-prefix">On 03/15/2016 07:09 AM, ashkan shekaari
wrote:<br>
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<blockquote
cite="mid:CAGchC0stkvPVMfJ6wnybeMQ9pf7+bm=WhZKKsuhOAqJL0aJ6gg@mail.gmail.com"
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<div dir="ltr">Dear all,
<div><br>
</div>
<div>I was trying to calculate the band structure of monolayer
MoS2 according to the input file below. Although the resulted
band structure had a band gap of about 1.9 eV, it didn't
illustrate <span style="font-size:12.8px">a direct type band
gap at K high symmetry point in Brillouin zone. I was
wondering if something is wrong with the input file? </span><br
clear="all">
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<div>Thanks in advance,</div>
<div>Ashkan Shekaari<br>
</div>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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